(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate

C18H28O4 — CID 25009283

IUPAC(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate
SMILESC=CCCCCCCCCCC1OC(=O)C(C)=C1OC(C)=O
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(21-15(3)19)14(2)18(20)22-16/h4,16H,1,5-13H2,2-3H3
InChIKeyCWVMJCROPGXVNY-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.45
Rot. Bonds11

About (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate

(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate (PubChem CID 25009283) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate.

Molecular Properties

Compound Name(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate
PubChem CID25009283
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate
SMILESC=CCCCCCCCCCC1OC(=O)C(C)=C1OC(C)=O
InChIInChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(21-15(3)19)14(2)18(20)22-16/h4,16H,1,5-13H2,2-3H3
InChIKeyCWVMJCROPGXVNY-UHFFFAOYSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate?
The IUPAC name of (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate (CID 25009283) is (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate.
What is the SMILES notation for (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate?
The canonical SMILES for (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate is C=CCCCCCCCCCC1OC(=O)C(C)=C1OC(C)=O.
What is the InChIKey of (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate?
The InChIKey is CWVMJCROPGXVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-5-6-7-8-9-10-11-12-13-16-17(21-15(3)19)14(2)18(20)22-16/h4,16H,1,5-13H2,2-3H3.
What are the key properties of (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate?
(4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate has a molecular weight of 308.42 g/mol, XLogP of 4.45, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-2-undec-10-enyl-2H-furan-3-yl) acetate is sourced from PubChem (CID 25009283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).